3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
2.1817 -0.8330 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3576 1.0353 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3189 0.5711 0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5172 -2.5577 0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0122 2.7591 -0.4559 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7369 2.3573 0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7671 -0.2158 -0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2206 -1.9074 -0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9223 0.8185 0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9774 2.7145 -0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9988 -3.4159 -0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9315 -0.2244 0.2396 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9077 -1.3234 -0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4881 1.5761 0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9722 1.3896 -0.1302 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6600 0.3932 -0.3162 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4559 0.0001 0.2851 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3330 -0.9811 0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5173 -1.0840 -0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7096 0.4427 -0.1632 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5227 -0.4864 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6228 1.4416 0.2342 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9133 -2.4701 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8781 -0.1479 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8816 -1.4619 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3438 1.7197 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1737 1.5659 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 0.3686 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5210 -0.0510 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4584 -1.1170 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5234 -1.1043 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9046 0.4792 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 -0.5163 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 -1.4451 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5560 1.5656 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -2.5311 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9197 -2.7463 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5302 -2.4424 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 2.6531 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 3.2357 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7176 -0.1838 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9470 -2.8011 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7709 0.7859 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3683 2.5799 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 -3.1578 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 18 1 0 0 0 0
8 42 1 0 0 0 0
9 20 1 0 0 0 0
9 43 1 0 0 0 0
10 22 1 0 0 0 0
10 44 1 0 0 0 0
11 23 1 0 0 0 0
11 45 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 19 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
4.2 InChl
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1
4.3 InChlKey
DLRVVLDZNNYCBX-CQUJWQHSSA-N
4.4 Canonical SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
